1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene

C18H6F15O4S2- — CID 59584245

About 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene

1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene (PubChem CID 59584245) has the molecular formula C18H6F15O4S2- and a molecular weight of 635.35 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
• PubChem CID: 59584245
• Molecular Formula: C18H6F15O4S2-
• Molecular Weight: 635.35 g/mol
• Exact Mass: 634.95
• IUPAC Name: 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene
• SMILES: O=S(=O)([C-](c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)F)C1C(F)C(F)C(F)C(F)C1F
• InChI: InChI=1S/C18H6F15O4S2/c19-4-1-2(7(22)10(25)9(24)6(1)21)5(20)8(23)3(4)17(39(36,37)18(31,32)33)38(34,35)16-14(29)12(27)11(26)13(28)15(16)30/h11-16H/q-1
• InChIKey: BGASFLNHRRRPMJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.35
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?

The IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene (CID 59584245) is 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene.

What is the SMILES notation for 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?

The canonical SMILES for 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene is O=S(=O)([C-](c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F)S(=O)(=O)C(F)(F)F)C1C(F)C(F)C(F)C(F)C1F.

What is the InChIKey of 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?

The InChIKey is BGASFLNHRRRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F15O4S2/c19-4-1-2(7(22)10(25)9(24)6(1)21)5(20)8(23)3(4)17(39(36,37)18(31,32)33)38(34,35)16-14(29)12(27)11(26)13(28)15(16)30/h11-16H/q-1.

What are the key properties of 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene?

1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene has a molecular weight of 635.35 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptafluoro-7-[(2,3,4,5,6-pentafluorocyclohexyl)sulfonyl-(trifluoromethylsulfonyl)methyl]naphthalene is sourced from PubChem (CID 59584245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).